[2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide

C7H16BF3N- — CID 63702814

IUPAC[2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide
SMILESCN(C[B-](F)(F)F)CC(C)(C)C
InChIInChI=1S/C7H16BF3N/c1-7(2,3)5-12(4)6-8(9,10)11/h5-6H2,1-4H3/q-1
InChIKeyOEMDAIBGDGQNJI-UHFFFAOYSA-N
MW182.02 g/mol
LogP2.35
Rot. Bonds3

About [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide

[2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide (PubChem CID 63702814) has the molecular formula C7H16BF3N- and a molecular weight of 182.02 g/mol. Its IUPAC name is [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide
PubChem CID63702814
Molecular FormulaC7H16BF3N-
Molecular Weight182.02 g/mol
Exact Mass182.13
IUPAC Name[2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide
SMILESCN(C[B-](F)(F)F)CC(C)(C)C
InChIInChI=1S/C7H16BF3N/c1-7(2,3)5-12(4)6-8(9,10)11/h5-6H2,1-4H3/q-1
InChIKeyOEMDAIBGDGQNJI-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide?
The IUPAC name of [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide (CID 63702814) is [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide.
What is the SMILES notation for [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide?
The canonical SMILES for [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide is CN(C[B-](F)(F)F)CC(C)(C)C.
What is the InChIKey of [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide?
The InChIKey is OEMDAIBGDGQNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BF3N/c1-7(2,3)5-12(4)6-8(9,10)11/h5-6H2,1-4H3/q-1.
What are the key properties of [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide?
[2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide has a molecular weight of 182.02 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropyl(methyl)amino]methyl-trifluoroboranuide is sourced from PubChem (CID 63702814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).